1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea

C15H25N3O3 — CID 100690427

IUPAC1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea
SMILESC#C[C@H](NC(=O)N[C@@H](CC)C(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C15H25N3O3/c1-5-12(11(3)4)16-15(20)17-13(6-2)14(19)18-7-9-21-10-8-18/h1,11-13H,6-10H2,2-4H3,(H2,16,17,20)/t12-,13-/m0/s1
InChIKeyITPBPEPBRCZZLC-STQMWFEESA-N
MW295.38 g/mol
LogP0.58
Rot. Bonds5

About 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea

1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea (PubChem CID 100690427) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea
PubChem CID100690427
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea
SMILESC#C[C@H](NC(=O)N[C@@H](CC)C(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C15H25N3O3/c1-5-12(11(3)4)16-15(20)17-13(6-2)14(19)18-7-9-21-10-8-18/h1,11-13H,6-10H2,2-4H3,(H2,16,17,20)/t12-,13-/m0/s1
InChIKeyITPBPEPBRCZZLC-STQMWFEESA-N
XLogP0.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-morpholin-4-yl-1-oxopropan-2-yl)-3-propan-2-ylurea
CID 115620431
1-ethyl-3-(1-morpholin-4-yl-1-oxopropan-2-yl)urea
CID 116657745
4,4,4-trifluoro-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]butanamide
CID 97007236
N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]-3-phenylprop-2-ynamide
CID 97011203
N-(1-morpholin-4-yl-1-oxobutan-2-yl)morpholine-2-carboxamide
CID 119810252
(2S,4S)-2-methyl-N-(1-morpholin-4-yl-1-oxobutan-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120637145
[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamic acid
CID 175945134
N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]butanamide
CID 110347736
1-butan-2-yl-3-(2-morpholin-4-yl-2-oxo-1-phenylethyl)urea
CID 110626175
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 67759315
N-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrolidine-1-carboxamide
CID 116657750
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea (CID 100690427) is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea is C#C[C@H](NC(=O)N[C@@H](CC)C(=O)N1CCOCC1)C(C)C.
What is the InChIKey of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea?
The InChIKey is ITPBPEPBRCZZLC-STQMWFEESA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-12(11(3)4)16-15(20)17-13(6-2)14(19)18-7-9-21-10-8-18/h1,11-13H,6-10H2,2-4H3,(H2,16,17,20)/t12-,13-/m0/s1.
What are the key properties of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea?
1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea has a molecular weight of 295.38 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 100690427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).